Information card for entry 7133819

Structure parameters

• Formula: C27 H20 Br O P
• Calculated formula: C27 H20 Br O P
• Title of publication: Substituent-dependent [4+2] or [2+2] cycloadditions of phenylallenyl phosphine oxides with arynes.
• Authors of publication: Qin, Yunlong; Zhang, Jianing; Zhang, Congcong; Wang, Qilin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 80
• Pages of publication: 11343 - 11346
• a: 7.9801 ± 0.0003 Å
• b: 17.8286 ± 0.0008 Å
• c: 15.0481 ± 0.0007 Å
• α: 90°
• β: 102.601 ± 0.004°
• γ: 90°
• Cell volume: 2089.38 ± 0.16 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No